GROMACS version: 2019.6
GROMACS modification: Yes/No
Hi. I am trying to run an NVT simulation of 6000 united atoms at 0K using TRAPPE-UA. The non-bonded interactions have been turned off. The reason is that my system has just been backmapped so I want to further relax it. The angle potential that is used is a harmonic angle potential (option 1 in gromacs). When I am trying to run the simulation I receive this error:
“Segmentation fault (core dumped)”
What I noticed is when I used another angle potential, specifically cosine based angle potential (option 2 in gromacs) the simulation run without any error.
So I assume that this error has not to do with the gromacs version or fault installation.
Any reasonable explanation?
Thank you in advance.